X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach |
| |
Authors: | Jiemchooroj Auayporn Norman Patrick |
| |
Affiliation: | Department of Physics, Chemistry and Biology, Link?ping University, SE-581 83 Link?ping, Sweden. |
| |
Abstract: | The x-ray absorption and circular dichroism K-edge spectra for the D(2)-isomer of C(84) have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|